N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

C19H30N2O3 — CID 111755058

IUPACN-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(C2CCCN2C(=O)NCCCC(C)(C)CO)c1
InChIInChI=1S/C19H30N2O3/c1-19(2,14-22)10-6-11-20-18(23)21-12-5-9-17(21)15-7-4-8-16(13-15)24-3/h4,7-8,13,17,22H,5-6,9-12,14H2,1-3H3,(H,20,23)
InChIKeyQKSDMLLGTACMOK-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.34
Rot. Bonds7

About N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 111755058) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID111755058
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC NameN-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(C2CCCN2C(=O)NCCCC(C)(C)CO)c1
InChIInChI=1S/C19H30N2O3/c1-19(2,14-22)10-6-11-20-18(23)21-12-5-9-17(21)15-7-4-8-16(13-15)24-3/h4,7-8,13,17,22H,5-6,9-12,14H2,1-3H3,(H,20,23)
InChIKeyQKSDMLLGTACMOK-UHFFFAOYSA-N
XLogP3.34
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide (CID 111755058) is N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide is COc1cccc(C2CCCN2C(=O)NCCCC(C)(C)CO)c1.
What is the InChIKey of N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is QKSDMLLGTACMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,14-22)10-6-11-20-18(23)21-12-5-9-17(21)15-7-4-8-16(13-15)24-3/h4,7-8,13,17,22H,5-6,9-12,14H2,1-3H3,(H,20,23).
What are the key properties of N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4,4-dimethylpentyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111755058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).